| Investigation of the temperature dependence of dielectric relaxation in liquid water by THz reflection spectroscopy and molecular dynamics simulation C Rønne, L Thrane, PO Åstrand, A Wallqvist, KV Mikkelsen, SR Keiding The Journal of chemical physics 107, 5319, 1997 | 744 | 1997 |
| A molecular dynamics study of polarizable water P Ahlström, A Wallqvist, S Engström, B Jönsson Molecular Physics 68 (3), 563-581, 1989 | 505 | 1989 |
| Intermolecular potentials for the water-benzene and the benzene-benzene systems calculated in an ab initio SCFCI approximation G Karlstroem, P Linse, A Wallqvist, B Joensson Journal of the American Chemical Society 105 (12), 3777-3782, 1983 | 398 | 1983 |
| Classification of scaffold-hopping approaches H Sun, G Tawa, A Wallqvist Drug discovery today 17 (7-8), 310-324, 2012 | 390 | 2012 |
| Hydrophobic interactions in aqueous urea solutions with implications for the mechanism of protein denaturation A Wallqvist, DG Covell, D Thirumalai Journal of the American Chemical Society 120 (2), 427-428, 1998 | 345 | 1998 |
| Computer simulation of hydrophobic hydration forces on stacked plates at short range A Wallqvist, BJ Berne The Journal of Physical Chemistry 99 (9), 2893-2899, 1995 | 340 | 1995 |
| Simplified amino acid alphabets for protein fold recognition and implications for folding LR Murphy, A Wallqvist, RM Levy Protein engineering 13 (3), 149-152, 2000 | 332 | 2000 |
| Anticancer metal compounds in NCI's tumor-screening database: putative mode of action R Huang, A Wallqvist, DG Covell Biochemical pharmacology 69 (7), 1009-1039, 2005 | 243 | 2005 |
| vNN web server for ADMET predictions P Schyman, R Liu, V Desai, A Wallqvist Frontiers in pharmacology 8, 889, 2017 | 209 | 2017 |
| Correlation between native-state hydrogen exchange and cooperative residue fluctuations from a simple model I Bahar, A Wallqvist, DG Covell, RL Jernigan Biochemistry 37 (4), 1067-1075, 1998 | 201 | 1998 |
| Properties of flexible water models A Wallqvist, O Teleman Molecular Physics 74 (3), 515-533, 1991 | 188 | 1991 |
| Molecular dynamics study of the dependence of water solvation free energy on solute curvature and surface area A Wallqvist, BJ Berne The Journal of Physical Chemistry 99 (9), 2885-2892, 1995 | 186 | 1995 |
| Reconciled rat and human metabolic networks for comparative toxicogenomics and biomarker predictions EM Blais, KD Rawls, BV Dougherty, ZI Li, GL Kolling, P Ye, A Wallqvist, ... Nature communications 8 (1), 14250, 2017 | 179 | 2017 |
| Effective potentials for liquid water using polarizable and nonpolarizable models A Wallqvist, BJ Berne The Journal of Physical Chemistry 97 (51), 13841-13851, 1993 | 177 | 1993 |
| New intermolecular energy calculation scheme: applications to potential surface and liquid properties of water A Wallqvist, P Ahlström, G Karlström Journal of Physical Chemistry 94 (4), 1649-1656, 1990 | 176 | 1990 |
| A preference‐based free‐energy parameterization of enzyme‐inhibitor binding. Applications to HIV‐1‐protease inhibitor design A Wallqvist, RL Jernigan, DG Covell Protein Science 4 (9), 1881-1903, 1995 | 167 | 1995 |
| Behavior of the hydrated electron at different temperatures: structure and absorption spectrum A Wallqvist, G Martyna, BJ Berne The Journal of Physical Chemistry 92 (7), 1721-1730, 1988 | 166 | 1988 |
| Localization of an excess electron in water clusters A Wallqvist, D Thirumalai, BJ Berne The Journal of chemical physics 85 (3), 1583-1591, 1986 | 159 | 1986 |
| Molecular models of water: Derivation and description A Wallqvist, RD Mountain Reviews in Computational Chemistry, 183-247, 1999 | 158 | 1999 |
| Path integral Monte Carlo study of the hydrated electron A Wallqvist, D Thirumalai, BJ Berne The Journal of chemical physics 86 (11), 6404-6418, 1987 | 151 | 1987 |
